1-bromohexadecyl(trimethyl)azanium

C19H41BrN+ — CID 14647573

IUPAC1-bromohexadecyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC(Br)[N+](C)(C)C
InChIInChI=1S/C19H41BrN/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21(2,3)4/h19H,5-18H2,1-4H3/q+1
InChIKeyXMWZCAOGNXXSIA-UHFFFAOYSA-N
MW363.45 g/mol
LogP6.89
Rot. Bonds15

About 1-bromohexadecyl(trimethyl)azanium

1-bromohexadecyl(trimethyl)azanium (PubChem CID 14647573) has the molecular formula C19H41BrN+ and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-bromohexadecyl(trimethyl)azanium.

Molecular Properties

Compound Name1-bromohexadecyl(trimethyl)azanium
PubChem CID14647573
Molecular FormulaC19H41BrN+
Molecular Weight363.45 g/mol
Exact Mass362.24
IUPAC Name1-bromohexadecyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC(Br)[N+](C)(C)C
InChIInChI=1S/C19H41BrN/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21(2,3)4/h19H,5-18H2,1-4H3/q+1
InChIKeyXMWZCAOGNXXSIA-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.45
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-bromopentadecane
CID 86639780
12-bromodotriacontane
CID 122613066
docosan-2-yl(trimethyl)azanium
CID 141375855
trimethyl(octadecan-9-yl)azanium chloride
CID 86184812
icosan-2-yl(trimethyl)azanium chloride
CID 139396717
decan-2-yl(trimethyl)azanium chloride
CID 174768597
1-bromooctan-1-amine
CID 87659812
1-bromohexadecan-1-ol
CID 22463419
decan-5-yl(trimethyl)azanium
CID 71390285
docosan-3-yl(trimethyl)azanium chloride
CID 87279743
octane;tetramethylazanium
CID 174525343
octacosane;sulfane
CID 157204687

Frequently Asked Questions

What is the IUPAC name of 1-bromohexadecyl(trimethyl)azanium?
The IUPAC name of 1-bromohexadecyl(trimethyl)azanium (CID 14647573) is 1-bromohexadecyl(trimethyl)azanium.
What is the SMILES notation for 1-bromohexadecyl(trimethyl)azanium?
The canonical SMILES for 1-bromohexadecyl(trimethyl)azanium is CCCCCCCCCCCCCCCC(Br)[N+](C)(C)C.
What is the InChIKey of 1-bromohexadecyl(trimethyl)azanium?
The InChIKey is XMWZCAOGNXXSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41BrN/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21(2,3)4/h19H,5-18H2,1-4H3/q+1.
What are the key properties of 1-bromohexadecyl(trimethyl)azanium?
1-bromohexadecyl(trimethyl)azanium has a molecular weight of 363.45 g/mol, XLogP of 6.89, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromohexadecyl(trimethyl)azanium is sourced from PubChem (CID 14647573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).